1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

C15H13F4N3O — CID 169150540

IUPAC1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESN#Cc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1F
InChIInChI=1S/C15H13F4N3O/c16-11-9(4-20)2-1-3-10(11)5-21-12(23)22-14-6-13(7-14,8-14)15(17,18)19/h1-3H,5-8H2,(H2,21,22,23)
InChIKeyWSGHKFVBSMCWIJ-UHFFFAOYSA-N
MW327.28 g/mol
LogP2.98
Rot. Bonds3

About 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea

1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (PubChem CID 169150540) has the molecular formula C15H13F4N3O and a molecular weight of 327.28 g/mol. Its IUPAC name is 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.

Molecular Properties

Compound Name1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
PubChem CID169150540
Molecular FormulaC15H13F4N3O
Molecular Weight327.28 g/mol
Exact Mass327.10
IUPAC Name1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea
SMILESN#Cc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1F
InChIInChI=1S/C15H13F4N3O/c16-11-9(4-20)2-1-3-10(11)5-21-12(23)22-14-6-13(7-14,8-14)15(17,18)19/h1-3H,5-8H2,(H2,21,22,23)
InChIKeyWSGHKFVBSMCWIJ-UHFFFAOYSA-N
XLogP2.98
TPSA64.92 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.28
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The IUPAC name of 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea (CID 169150540) is 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea.
What is the SMILES notation for 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The canonical SMILES for 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is N#Cc1cccc(CNC(=O)NC23CC(C(F)(F)F)(C2)C3)c1F.
What is the InChIKey of 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
The InChIKey is WSGHKFVBSMCWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F4N3O/c16-11-9(4-20)2-1-3-10(11)5-21-12(23)22-14-6-13(7-14,8-14)15(17,18)19/h1-3H,5-8H2,(H2,21,22,23).
What are the key properties of 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea?
1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea has a molecular weight of 327.28 g/mol, XLogP of 2.98, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-cyano-2-fluorophenyl)methyl]-3-[3-(trifluoromethyl)-1-bicyclo[1.1.1]pentanyl]urea is sourced from PubChem (CID 169150540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).